2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 512232
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: N1(C(CC(=O)N(Cc2ncccc2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-30(19-23-14-8-9-15-28-23)26(32)18-25-27(33)29-16-17-31(25)20-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-25H,16-20H2,1H3,(H,29,33)
• InChIKey: QXNMZXJZWIYMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5776518
• LogD (pH = 7.4): 2.2274125
• Log P: 2.5809069
• Molar Refractivity: 128.8352 cm^3
• Polarizability: 50.175747 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -3.06
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8